chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one

C32H40Cl2FN5O4 — CID 143936509

About chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one

chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one (PubChem CID 143936509) has the molecular formula C32H40Cl2FN5O4 and a molecular weight of 648.61 g/mol. Its IUPAC name is chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one.

Molecular Properties

• Compound Name: chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one
• PubChem CID: 143936509
• Molecular Formula: C32H40Cl2FN5O4
• Molecular Weight: 648.61 g/mol
• Exact Mass: 647.24
• IUPAC Name: chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one
• SMILES: CCCl.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(N2CCN(C3CCOCC3)C(=O)C2)CC1
• InChI: InChI=1S/C30H35ClFN5O4.C2H5Cl/c1-39-26-16-25-22(30(34-18-33-25)35-24-4-2-3-23(31)29(24)32)15-27(26)41-21-7-5-19(6-8-21)36-11-12-37(28(38)17-36)20-9-13-40-14-10-20;1-2-3/h2-4,15-16,18-21H,5-14,17H2,1H3,(H,33,34,35);2H2,1H3
• InChIKey: ATDWNFVTWPABKM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 89.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.61
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one?

The IUPAC name of chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one (CID 143936509) is chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one.

What is the SMILES notation for chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one?

The canonical SMILES for chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one is CCCl.COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCC(N2CCN(C3CCOCC3)C(=O)C2)CC1.

What is the InChIKey of chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one?

The InChIKey is ATDWNFVTWPABKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN5O4.C2H5Cl/c1-39-26-16-25-22(30(34-18-33-25)35-24-4-2-3-23(31)29(24)32)15-27(26)41-21-7-5-19(6-8-21)36-11-12-37(28(38)17-36)20-9-13-40-14-10-20;1-2-3/h2-4,15-16,18-21H,5-14,17H2,1H3,(H,33,34,35);2H2,1H3.

What are the key properties of chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one?

chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one has a molecular weight of 648.61 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for chloroethane;4-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxycyclohexyl]-1-(oxan-4-yl)piperazin-2-one is sourced from PubChem (CID 143936509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).